2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

C26H24N6OS — CID 123356602

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESCc1nc(C)c(-c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)s1
InChIInChI=1S/C26H24N6OS/c1-17-25(34-18(2)29-17)24-23(19-7-4-3-5-8-19)31-22-15-20(9-10-21(22)30-24)26(33)28-11-6-13-32-14-12-27-16-32/h3-5,7-10,12,14-16H,6,11,13H2,1-2H3,(H,28,33)
InChIKeyOAELRXOVQMRBQM-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.05
Rot. Bonds7

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 123356602) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
PubChem CID123356602
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESCc1nc(C)c(-c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)s1
InChIInChI=1S/C26H24N6OS/c1-17-25(34-18(2)29-17)24-23(19-7-4-3-5-8-19)31-22-15-20(9-10-21(22)30-24)26(33)28-11-6-13-32-14-12-27-16-32/h3-5,7-10,12,14-16H,6,11,13H2,1-2H3,(H,28,33)
InChIKeyOAELRXOVQMRBQM-UHFFFAOYSA-N
XLogP5.05
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (CID 123356602) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is Cc1nc(C)c(-c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is OAELRXOVQMRBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-17-25(34-18(2)29-17)24-23(19-7-4-3-5-8-19)31-22-15-20(9-10-21(22)30-24)26(33)28-11-6-13-32-14-12-27-16-32/h3-5,7-10,12,14-16H,6,11,13H2,1-2H3,(H,28,33).
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 123356602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).